TL;DR: (Z)-ethyl 2-(1-(3-((3-(2-methoxyethyl)-4-oxo-2-thioxothiazolidin-5-ylidene)methyl)-7-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl)-3-oxopiperazin-2-yl)acetate (CAS 1031358-91-4) is a chemical compound with molecular formula C24H27N5O6S2 and molecular weight 545.14026 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
ethyl 2-[1-[3-[(Z)-[3-(2-methoxyethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl]-3-oxopiperazin-2-yl]acetate
Also Known As: (Z)-ethyl 2-(1-(3-((3-(2-methoxyethyl)-4-oxo-2-thioxothiazolidin-5-ylidene)methyl)-7-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl)-3-oxopiperazin-2-yl)acetate, F1425-0416, ethyl 2-[1-(3-{[(5Z)-3-(2-methoxyethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl}-7-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl)-3-oxopiperazin-2-yl]acetate, ethyl 2-[1-[3-[(Z)-[3-(2-methoxyethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl]-3-oxopiperazin-2-yl]acetate, ethyl [1-(3-{(Z)-[3-(2-methoxyethyl)-4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene]methyl}-7-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl)-3-oxopiperazin-2-yl]acetate
| Molecular Formula | C24H27N5O6S2 |
| Molecular Weight | 545.14026 g/mol |
| XLogP | 0.6 |
| Topological Polar Surface Area (TPSA) | 178.0 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 10 |
| Rotatable Bonds | 9 |
| Exact Mass | 545.14026 Da |
| Heavy Atoms | 37 |
| Complexity | 1200.0 |
| SMILES | CCOC(=O)CC1C(=O)NCCN1C2=C(C(=O)N3C=C(C=CC3=N2)C)/C=C\4/C(=O)N(C(=S)S4)CCOC |
| InChIKey | DAWIXAAALMOZOL-BOPFTXTBSA-N |
The XLogP value of 0.6 suggests moderate lipophilicity, balancing water solubility and membrane permeability for (Z)-ethyl 2-(1-(3-((3-(2-methoxyethyl)-4-oxo-2-thioxothiazolidin-5-ylidene)methyl)-7-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl)-3-oxopiperazin-2-yl)acetate. The TPSA of 178.0 Ų indicates high polarity, suggesting (Z)-ethyl 2-(1-(3-((3-(2-methoxyethyl)-4-oxo-2-thioxothiazolidin-5-ylidene)methyl)-7-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl)-3-oxopiperazin-2-yl)acetate may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, (Z)-ethyl 2-(1-(3-((3-(2-methoxyethyl)-4-oxo-2-thioxothiazolidin-5-ylidene)methyl)-7-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl)-3-oxopiperazin-2-yl)acetate has 1 hydrogen bond donor(s) and 10 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
The CAS number of (Z)-ethyl 2-(1-(3-((3-(2-methoxyethyl)-4-oxo-2-thioxothiazolidin-5-ylidene)methyl)-7-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl)-3-oxopiperazin-2-yl)acetate is 1031358-91-4.
The molecular formula of (Z)-ethyl 2-(1-(3-((3-(2-methoxyethyl)-4-oxo-2-thioxothiazolidin-5-ylidene)methyl)-7-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl)-3-oxopiperazin-2-yl)acetate is C24H27N5O6S2.
The molecular weight of (Z)-ethyl 2-(1-(3-((3-(2-methoxyethyl)-4-oxo-2-thioxothiazolidin-5-ylidene)methyl)-7-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl)-3-oxopiperazin-2-yl)acetate is 545.14026 g/mol.
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